2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal

C13H22O — CID 6455034

IUPAC2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal
SMILESCC1=CCC(CCC(C)C=O)C1(C)C
InChIInChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,9-10,12H,5,7-8H2,1-4H3
InChIKeyQLWDKMHMOKIPHQ-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.59
Rot. Bonds4

About 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal

2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal (PubChem CID 6455034) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal.

Molecular Properties

Compound Name2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal
PubChem CID6455034
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal
SMILESCC1=CCC(CCC(C)C=O)C1(C)C
InChIInChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,9-10,12H,5,7-8H2,1-4H3
InChIKeyQLWDKMHMOKIPHQ-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal?
The IUPAC name of 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal (CID 6455034) is 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal.
What is the SMILES notation for 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal?
The canonical SMILES for 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal is CC1=CCC(CCC(C)C=O)C1(C)C.
What is the InChIKey of 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal?
The InChIKey is QLWDKMHMOKIPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,9-10,12H,5,7-8H2,1-4H3.
What are the key properties of 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal?
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal has a molecular weight of 194.32 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal is sourced from PubChem (CID 6455034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).